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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:22:23 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040787

Secondary Accession Numbers

HMDB40787

Metabolite Identification

Common Name

Murrastifoline F

Description

Murrastifoline F belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Murrastifoline F has been detected, but not quantified in, herbs and spices. This could make murrastifoline F a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Murrastifoline F.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061312082D          

 32 37  0  0  0  0            999 V2000
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -1.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180   -2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -3.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -3.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  2  0  0  0  0
 19 10  2  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  2  0  0  0  0
 21 19  1  0  0  0  0
 22 12  2  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  2  0  0  0  0
 25 19  1  0  0  0  0
 26 23  2  0  0  0  0
 26 25  1  0  0  0  0
 27 17  1  0  0  0  0
 27 25  2  0  0  0  0
 28 20  2  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 22  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31  3  1  0  0  0  0
 31 23  1  0  0  0  0
 32  4  1  0  0  0  0
 32 24  1  0  0  0  0
M  END

HMDB0040787
     RDKit          3D
Murrastifoline F
 56 61  0  0  0  0  0  0  0  0999 V2000
    5.2063    1.6392   -2.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.9421   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    0.5977   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    0.9437   -2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.5744   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    0.9100   -2.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -0.1169   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -0.4448   -0.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -1.5664   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -2.6503   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -3.6823   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -3.6247   -1.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -2.5306   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -1.4926   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -0.2763   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111    0.3410    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090    1.5715    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    2.2455    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    2.1834    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    1.5821    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    2.1742    0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    3.4466    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    0.3392   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -0.4328    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -0.0869    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.5150    1.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -1.1339    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -1.7445    3.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225   -2.3031    3.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -2.2729    3.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -1.6647    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -1.0979    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    1.0334   -3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    1.8904   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    2.5971   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    1.4725   -2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    1.7087   -3.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    0.0083   -3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    1.2139   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -2.6753   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -4.5306   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -4.4252   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -2.4660   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -0.1375    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049    3.2875    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296    1.6336    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236    2.2480    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    3.1625    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    3.7416    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    3.4342    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274    4.2293    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -0.3675    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -1.7493    3.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -2.7895    4.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -2.7356    3.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.6385    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  7 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25  3  1  0
 32 27  1  0
 23  8  1  0
 32 24  1  0
 14  9  1  0
 23 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  END


  Mrv0541 05061312082D          

 32 37  0  0  0  0            999 V2000
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -1.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180   -2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -3.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -3.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  2  0  0  0  0
 19 10  2  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  2  0  0  0  0
 21 19  1  0  0  0  0
 22 12  2  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  2  0  0  0  0
 25 19  1  0  0  0  0
 26 23  2  0  0  0  0
 26 25  1  0  0  0  0
 27 17  1  0  0  0  0
 27 25  2  0  0  0  0
 28 20  2  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 22  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31  3  1  0  0  0  0
 31 23  1  0  0  0  0
 32  4  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040787

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C)=CC2=C1N(C1=CC=CC=C21)C1=C2C(NC3=CC=CC=C23)=C(OC)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C28H24N2O2/c1-16-13-20-18-9-6-8-12-22(18)30(28(20)24(14-16)32-4)27-17(2)15-23(31-3)26-25(27)19-10-5-7-11-21(19)29-26/h5-15,29H,1-4H3

> <INCHI_KEY>
OBQIZMYFDVTSTF-UHFFFAOYSA-N

> <FORMULA>
C28H24N2O2

> <MOLECULAR_WEIGHT>
420.5024

> <EXACT_MASS>
420.183778022

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
47.42627825144825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-9-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methyl-9H-carbazole

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
6.3759999999999994

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.077301838825143

> <JCHEM_PKA_STRONGEST_BASIC>
-4.569335836113112

> <JCHEM_POLAR_SURFACE_AREA>
39.18

> <JCHEM_REFRACTIVITY>
138.8888

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxy-9-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methylcarbazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040787
     RDKit          3D
Murrastifoline F
 56 61  0  0  0  0  0  0  0  0999 V2000
    5.2063    1.6392   -2.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.9421   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    0.5977   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    0.9437   -2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.5744   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    0.9100   -2.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -0.1169   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -0.4448   -0.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -1.5664   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -2.6503   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -3.6823   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -3.6247   -1.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -2.5306   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -1.4926   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -0.2763   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111    0.3410    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090    1.5715    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    2.2455    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    2.1834    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    1.5821    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    2.1742    0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    3.4466    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    0.3392   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -0.4328    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -0.0869    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.5150    1.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -1.1339    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -1.7445    3.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225   -2.3031    3.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -2.2729    3.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -1.6647    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -1.0979    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    1.0334   -3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    1.8904   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    2.5971   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    1.4725   -2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    1.7087   -3.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    0.0083   -3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    1.2139   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -2.6753   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -4.5306   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -4.4252   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -2.4660   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -0.1375    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049    3.2875    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296    1.6336    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236    2.2480    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    3.1625    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    3.7416    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    3.4342    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274    4.2293    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -0.3675    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -1.7493    3.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -2.7895    4.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -2.7356    3.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.6385    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  7 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25  3  1  0
 32 27  1  0
 23  8  1  0
 32 24  1  0
 14  9  1  0
 23 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.943  -2.820   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.944  -8.210   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.124  -2.479   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.566  -1.546   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.471  -2.792   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.035  -1.707   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.845  -4.199   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.276  -5.130   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.276  -3.590   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.408  -3.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.314  -4.360   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.610  -5.900   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.944  -3.590   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.944  -5.130   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.610  -2.820   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.408  -5.606   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       3.610  -7.440   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.382  -2.159   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5    7   10                                                       
CONECT    6    8    9                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    6   18                                                       
CONECT   10    5   19                                                       
CONECT   11    7   21                                                       
CONECT   12    8   22                                                       
CONECT   13   16   20                                                       
CONECT   14   16   24                                                       
CONECT   15   17   23                                                       
CONECT   16    1   13   14                                                  
CONECT   17    2   15   27                                                  
CONECT   18    9   20   22                                                  
CONECT   19   10   21   25                                                  
CONECT   20   13   18   28                                                  
CONECT   21   11   19   29                                                  
CONECT   22   12   18   30                                                  
CONECT   23   15   26   31                                                  
CONECT   24   14   28   32                                                  
CONECT   25   19   26   27                                                  
CONECT   26   23   25   29                                                  
CONECT   27   17   25   30                                                  
CONECT   28   20   24   30                                                  
CONECT   29   21   26                                                       
CONECT   30   22   27   28                                                  
CONECT   31    3   23                                                       
CONECT   32    4   24                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

COMPND    HMDB0040787
HETATM    1  C1  UNL     1       5.206   1.639  -2.362  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.745   0.942  -1.226  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.408   0.598  -1.079  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.511   0.944  -2.064  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.208   0.574  -1.857  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.165   0.910  -2.877  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.775  -0.117  -0.722  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.614  -0.445  -0.625  1.00  0.00           N  
HETATM    9  C7  UNL     1      -1.229  -1.566  -1.070  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.653  -2.650  -1.707  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.498  -3.682  -2.067  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.850  -3.625  -1.799  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.405  -2.531  -1.161  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.577  -1.493  -0.795  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.795  -0.276  -0.156  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.911   0.341   0.347  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.809   1.572   0.936  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.044   2.246   1.487  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.581   2.183   1.021  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.457   1.582   0.525  1.00  0.00           C  
HETATM   21  O2  UNL     1      -0.194   2.174   0.594  1.00  0.00           O  
HETATM   22  C19 UNL     1      -0.116   3.447   1.208  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.538   0.339  -0.074  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.717  -0.433   0.223  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.025  -0.087   0.062  1.00  0.00           C  
HETATM   26  N2  UNL     1       3.750  -0.515   1.137  1.00  0.00           N  
HETATM   27  C23 UNL     1       2.877  -1.134   1.972  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.076  -1.744   3.192  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.023  -2.303   3.848  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.750  -2.273   3.315  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.537  -1.665   2.094  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.592  -1.098   1.425  1.00  0.00           C  
HETATM   33  H1  UNL     1       5.152   1.033  -3.275  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.289   1.890  -2.172  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.639   2.597  -2.500  1.00  0.00           H  
HETATM   36  H4  UNL     1       2.768   1.473  -2.960  1.00  0.00           H  
HETATM   37  H5  UNL     1       0.527   1.709  -3.561  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.050   0.008  -3.508  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.767   1.214  -2.354  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.419  -2.675  -1.909  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.044  -4.531  -2.566  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.505  -4.425  -2.079  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.468  -2.466  -0.941  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.867  -0.138   0.280  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.805   3.288   1.752  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.330   1.634   2.371  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.824   2.248   0.702  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.501   3.162   1.490  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.941   3.742   1.412  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.606   3.434   2.225  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.627   4.229   0.636  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.775  -0.368   1.243  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.096  -1.749   3.583  1.00  0.00           H  
HETATM   54  H22 UNL     1       2.180  -2.790   4.819  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.039  -2.736   3.890  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.447  -1.638   1.678  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   36
CONECT    5    6    7    7
CONECT    6   37   38   39
CONECT    7    8   24
CONECT    8    9   23
CONECT    9   10   10   14
CONECT   10   11   40
CONECT   11   12   12   41
CONECT   12   13   42
CONECT   13   14   14   43
CONECT   14   15
CONECT   15   16   16   23
CONECT   16   17   44
CONECT   17   18   19   19
CONECT   18   45   46   47
CONECT   19   20   48
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   49   50   51
CONECT   24   25   25   32
CONECT   25   26
CONECT   26   27   52
CONECT   27   28   28   32
CONECT   28   29   53
CONECT   29   30   30   54
CONECT   30   31   55
CONECT   31   32   32   56
END

HMDB0040787
     RDKit          3D
Murrastifoline F
 56 61  0  0  0  0  0  0  0  0999 V2000
    5.2063    1.6392   -2.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.9421   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    0.5977   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    0.9437   -2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.5744   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    0.9100   -2.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -0.1169   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -0.4448   -0.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -1.5664   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -2.6503   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -3.6823   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -3.6247   -1.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -2.5306   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -1.4926   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -0.2763   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111    0.3410    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090    1.5715    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    2.2455    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    2.1834    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    1.5821    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    2.1742    0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    3.4466    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    0.3392   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -0.4328    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -0.0869    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.5150    1.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -1.1339    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -1.7445    3.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225   -2.3031    3.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -2.2729    3.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -1.6647    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -1.0979    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    1.0334   -3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    1.8904   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    2.5971   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    1.4725   -2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    1.7087   -3.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    0.0083   -3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    1.2139   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -2.6753   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -4.5306   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -4.4252   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -2.4660   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -0.1375    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049    3.2875    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296    1.6336    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236    2.2480    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    3.1625    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    3.7416    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    3.4342    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274    4.2293    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -0.3675    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -1.7493    3.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -2.7895    4.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -2.7356    3.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.6385    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  7 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25  3  1  0
 32 27  1  0
 23  8  1  0
 32 24  1  0
 14  9  1  0
 23 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1'-Dimethoxy-3,3'-dimethyl-4,9'-bi-9H-carbazole, 9ci	HMDB

Chemical Formula

C₂₈H₂₄N₂O₂

Average Molecular Weight

420.5024

Monoisotopic Molecular Weight

420.183778022

IUPAC Name

1-methoxy-9-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methyl-9H-carbazole

Traditional Name

1-methoxy-9-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methylcarbazole

CAS Registry Number

155519-85-0

SMILES

COC1=CC(C)=CC2=C1N(C1=CC=CC=C21)C1=C2C(NC3=CC=CC=C23)=C(OC)C=C1C

InChI Identifier

InChI=1S/C28H24N2O2/c1-16-13-20-18-9-6-8-12-22(18)30(28(20)24(14-16)32-4)27-17(2)15-23(31-3)26-25(27)19-10-5-7-11-21(19)29-26/h5-15,29H,1-4H3

InChI Key

OBQIZMYFDVTSTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indole
Methoxyaniline
Anisole
Alkyl aryl ether
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Ether
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040787)

Cellular substructure

Membrane (HMDB: HMDB0040787)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040787)

Source

Exogenous

Food

Food (HMDB: HMDB0040787)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040787)

Not Available

Nutrient (HMDB: HMDB0040787)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	6.54	ALOGPS
logP	6.38	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.18 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.89 m³·mol⁻¹	ChemAxon
Polarizability	47.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.811	31661259
DarkChem	[M-H]-	197.04	31661259
DeepCCS	[M-2H]-	230.463	30932474
DeepCCS	[M+Na]+	205.829	30932474
AllCCS	[M+H]+	201.9	32859911
AllCCS	[M+H-H2O]+	199.3	32859911
AllCCS	[M+NH4]+	204.3	32859911
AllCCS	[M+Na]+	205.0	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	183.4	32859911
AllCCS	[M+HCOO]-	181.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Murrastifoline F	COC1=CC(C)=CC2=C1N(C1=CC=CC=C21)C1=C2C(NC3=CC=CC=C23)=C(OC)C=C1C	5282.3	Standard polar	33892256
Murrastifoline F	COC1=CC(C)=CC2=C1N(C1=CC=CC=C21)C1=C2C(NC3=CC=CC=C23)=C(OC)C=C1C	3767.6	Standard non polar	33892256
Murrastifoline F	COC1=CC(C)=CC2=C1N(C1=CC=CC=C21)C1=C2C(NC3=CC=CC=C23)=C(OC)C=C1C	3843.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Murrastifoline F,1TMS,isomer #1	COC1=CC(C)=CC2=C1N(C1=C(C)C=C(OC)C3=C1C1=CC=CC=C1N3[Si](C)(C)C)C1=CC=CC=C21	4009.5	Semi standard non polar	33892256
Murrastifoline F,1TMS,isomer #1	COC1=CC(C)=CC2=C1N(C1=C(C)C=C(OC)C3=C1C1=CC=CC=C1N3[Si](C)(C)C)C1=CC=CC=C21	3620.6	Standard non polar	33892256
Murrastifoline F,1TBDMS,isomer #1	COC1=CC(C)=CC2=C1N(C1=C(C)C=C(OC)C3=C1C1=CC=CC=C1N3[Si](C)(C)C(C)(C)C)C1=CC=CC=C21	4047.7	Semi standard non polar	33892256
Murrastifoline F,1TBDMS,isomer #1	COC1=CC(C)=CC2=C1N(C1=C(C)C=C(OC)C3=C1C1=CC=CC=C1N3[Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3802.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Murrastifoline F GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-0009400000-9ddee307ed6a6ebea5c6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murrastifoline F GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrastifoline F 10V, Positive-QTOF	splash10-00di-0001900000-4a46ec445c9564e4a765	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrastifoline F 20V, Positive-QTOF	splash10-00dr-0009700000-a27b786f6fbf99482825	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrastifoline F 40V, Positive-QTOF	splash10-03di-0259000000-c330f3b1f7c3f2ac9003	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrastifoline F 10V, Negative-QTOF	splash10-014i-0000900000-bddc4857ac74caea0614	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrastifoline F 20V, Negative-QTOF	splash10-014i-0004900000-a12bb7daf81e5b0e6a7e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrastifoline F 40V, Negative-QTOF	splash10-0ukc-0319500000-6cec55a7c69a2ea5c4e1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrastifoline F 10V, Positive-QTOF	splash10-00di-0000900000-7acdd77de72a14af7973	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrastifoline F 20V, Positive-QTOF	splash10-00di-0000900000-7acdd77de72a14af7973	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrastifoline F 40V, Positive-QTOF	splash10-01q9-0839200000-60c7b95e47c2a5af8ef8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrastifoline F 10V, Negative-QTOF	splash10-014i-0000900000-2874cabac3317506eebe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrastifoline F 20V, Negative-QTOF	splash10-014i-0002900000-25fc01e3a7c762a306ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrastifoline F 40V, Negative-QTOF	splash10-00xr-0009500000-5c5e0117c88b82022bc9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020603

KNApSAcK ID

C00027000

Chemspider ID

8607705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10432278

PDB ID

Not Available

ChEBI ID

169887

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Murrastifoline F (HMDB0040787)

MOL for HMDB0040787 (Murrastifoline F)

3D MOL for HMDB0040787 (Murrastifoline F)

3D SDF for HMDB0040787 (Murrastifoline F)

3D-SDF for HMDB0040787 (Murrastifoline F)

PDB for HMDB0040787 (Murrastifoline F)

3D PDB for HMDB0040787 (Murrastifoline F)

SMILES for HMDB0040787 (Murrastifoline F)

INCHI for HMDB0040787 (Murrastifoline F)

Structure for HMDB0040787 (Murrastifoline F)

3D Structure for HMDB0040787 (Murrastifoline F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra